Molecule

ID:28253

General Information
Structure
Molecular Formula
C₈H₁₀BrNO₂
Molecular Mass
232.0745
Exact Mass
230.98949057
Charge
0
InChI
InChI=1S/C8H10BrNO2/c1-2-5-10-8(11)6-3-4-7(9)12-6/h3-4H,2,5H2,1H3,(H,10,11)
InChIKey
NYRGYNRETDYFOW-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=O)c1ccc(o1)Br
Isomeric Smiles
c1(oc(cc1)Br)C(=O)NCCC
Calculated Properties
JChem
Acid pKa
13.687501
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4562473
LogD (pH = 7.4)
1.4562471
Log P
1.4562473
Molar Refractivity
49.1014
Polarizability
18.61204
Polar Surface Area
42.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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